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Sm2ZnPt5Rh2

Alexandria ALEX

Alex-ID: agm005132234 · Space group: P4/mbm (#127)

Basic Information

Formula
Sm2ZnPt5Rh2
Alex-ID
agm005132234
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
363.31
ų
Cell a
4.1036
Å
Cell b
9.4093
Å
Cell c
9.4093
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2ZnPt5Rh2
Sm
4.00 · 20.0%
Zn
2.00 · 10.0%
Pt
10.00 · 50.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.6431
eV/atom
Corrected total energy
-124.5991
eV
Raw total energy
-124.5991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
17.0124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Zn2PtRh SmPt3 Sm15Pt32 Rh

Computed at

2022-07-15 06:55:58.890335

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005132234).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005132234
data_agm005132234
_cell_length_a     4.10363
_cell_length_b     9.40927
_cell_length_c     9.40927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       363.31246
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.00000 0.67060 0.17060 1.00000
  Sm2 Sm 0.00000 0.32940 0.82940 1.00000
  Sm3 Sm 0.00000 0.17060 0.32940 1.00000
  Sm4 Sm 0.00000 0.82940 0.67060 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.19875 0.06122 1.00000
  Pt2 Pt 0.50000 0.80125 0.93878 1.00000
  Pt3 Pt 0.50000 0.06122 0.80125 1.00000
  Pt4 Pt 0.50000 0.69875 0.43878 1.00000
  Pt5 Pt 0.50000 0.93878 0.19875 1.00000
  Pt6 Pt 0.50000 0.30125 0.56122 1.00000
  Pt7 Pt 0.50000 0.56122 0.69875 1.00000
  Pt8 Pt 0.50000 0.43878 0.30125 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.12841 0.62841 1.00000
  Rh2 Rh 0.00000 0.87159 0.37159 1.00000
  Rh3 Rh 0.00000 0.62841 0.87159 1.00000
  Rh4 Rh 0.00000 0.37159 0.12841 1.00000
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